GENERAL INFO

Title: 000212850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12NO4P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1122.11208165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0008 2.3213 -2.3225 9.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6484 -104.8768 -109.2634 8.7321 -3.2868 5.7549

JOB |

Energies

Energy Value Units
SCF Done: -1122.11209653 Eh
Zero-point correction 0.213314 Eh
Thermal correction to Energy 0.229792 Eh
Thermal correction to Enthalpy 0.230737 Eh
Thermal correction to Gibbs Free Energy 0.166824 Eh
Sum of electronic and zero-point Energies -1121.898782 Eh
Sum of electronic and thermal Energies -1121.882304 Eh
Sum of electronic and thermal Enthalpies -1121.881360 Eh
Sum of electronic and thermal Free Energies -1121.945273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0511 -3.0806 -0.6108 9.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7149 -112.2503 -101.9674 9.4211 -3.6765 -2.5058

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